1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

C21H32IN5OS — CID 111932441

IUPAC1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(c2ccccc2OC)C1)NCCc1csc(C)n1.I
InChIInChI=1S/C21H31N5OS.HI/c1-4-22-21(23-11-9-18-15-28-16(2)25-18)24-13-17-10-12-26(14-17)19-7-5-6-8-20(19)27-3;/h5-8,15,17H,4,9-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyLXAAWLLOLCIDLR-UHFFFAOYSA-N
MW529.49 g/mol
LogP3.70
Rot. Bonds8

About 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111932441) has the molecular formula C21H32IN5OS and a molecular weight of 529.49 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111932441
Molecular FormulaC21H32IN5OS
Molecular Weight529.49 g/mol
Exact Mass529.14
IUPAC Name1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(c2ccccc2OC)C1)NCCc1csc(C)n1.I
InChIInChI=1S/C21H31N5OS.HI/c1-4-22-21(23-11-9-18-15-28-16(2)25-18)24-13-17-10-12-26(14-17)19-7-5-6-8-20(19)27-3;/h5-8,15,17H,4,9-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyLXAAWLLOLCIDLR-UHFFFAOYSA-N
XLogP3.70
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.49
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933200
1-butyl-3-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111151684
1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474899
1-(3-ethoxypropyl)-3-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111222955
1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971815
1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934778
3-[2-[[N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632133
1-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932335
1-ethyl-2-[(4-methylmorpholin-2-yl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934549
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111388968
2-benzyl-1-ethyl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110953423
1-ethyl-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111759904

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 111932441) is 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(c2ccccc2OC)C1)NCCc1csc(C)n1.I.
What is the InChIKey of 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is LXAAWLLOLCIDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5OS.HI/c1-4-22-21(23-11-9-18-15-28-16(2)25-18)24-13-17-10-12-26(14-17)19-7-5-6-8-20(19)27-3;/h5-8,15,17H,4,9-14H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 529.49 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111932441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).